COMPOUND: C20433
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Entry
C20433 Compound
Name
3-Methyl-1,2-didehydro-2,3-dihydrobotryococcene;
Showacene
Formula
C31H52
Exact mass
424.4069
Mol weight
424.7446
Structure
Mol file
KCF file
DB search
Reaction
R10195
R10196
Enzyme
2.1.1.263
Brite
Lipids [BR:
br08002
]
PR Prenol lipids
PR01 Isoprenoids
PR0106 C30 isoprenoids (triterpenes)
PR010603 Botryococcene triterpenoids
C20433 3-Methyl-1,2-didehydro-2,3-dihydrobotryococcene
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Other DBs
PubChem:
163312170
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KCF data
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ATOM 31
1 C2c C 7.0627 -16.0865
2 C2b C 8.2736 -15.3874
3 C1b C 9.4844 -16.0865
4 C1b C 10.6953 -15.3874
5 C2c C 11.9061 -16.0865
6 C2b C 13.1170 -15.3874
7 C1a C 5.8520 -15.3874
8 C1a C 7.0627 -17.4846
9 C1a C 11.9061 -17.4845
10 C1b C 14.4452 -16.0865
11 C1b C 15.6560 -15.3874
12 C1d C 16.8669 -16.0865
13 C2b C 18.0777 -15.3874
14 C2b C 19.2885 -16.0865
15 C1c C 20.4995 -15.3874
16 C1b C 21.7102 -16.0865
17 C1b C 22.9211 -15.3874
18 C2b C 24.1320 -16.0865
19 C2c C 25.3428 -15.3874
20 C1b C 26.5536 -16.0865
21 C1b C 27.7645 -15.3874
22 C1c C 28.9754 -16.0865
23 C2c C 30.1645 -15.3997
24 C1a C 31.3481 -16.0828
25 C2a C 30.1646 -13.9895
26 C1a C 20.4995 -13.9892
27 C1a C 25.3428 -13.9896
28 C1a C 17.8544 -17.0740
29 C2b C 15.8793 -17.0740
30 C2a C 16.2408 -18.4230
31 C1a C 28.9755 -17.5000
BOND 30
1 1 2 2
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 2
6 1 7 1
7 1 8 1
8 5 9 1
9 10 11 1
10 11 12 1
11 12 13 1
12 13 14 2
13 14 15 1
14 15 16 1
15 16 17 1
16 17 18 1
17 18 19 2
18 19 20 1
19 20 21 1
20 21 22 1
21 22 23 1
22 23 24 1
23 23 25 2
24 15 26 1 #Down
25 19 27 1
26 12 28 1
27 12 29 1
28 29 30 2
29 6 10 1
30 22 31 1
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